data_MR4 # _chem_comp.id MR4 _chem_comp.name "4-(1,3-BENZOXAZOL-2-YL)-2,6-DIMETHYLPHENOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-07-06 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 239.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MR4 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal MR4 CAA CAA C 0 1 N N N -0.495 -2.540 -21.450 -3.635 2.503 0.005 CAA MR4 1 MR4 CAL CAL C 0 1 Y N N -0.336 -1.271 -22.302 -2.881 1.198 0.004 CAL MR4 2 MR4 CAH CAH C 0 1 Y N N -0.373 -1.300 -23.686 -1.503 1.200 0.002 CAH MR4 3 MR4 CAO CAO C 0 1 Y N N -0.153 -0.027 -21.688 -3.575 -0.005 0.011 CAO MR4 4 MR4 OAC OAC O 0 1 N N N -0.118 0.022 -20.336 -4.933 -0.002 0.018 OAC MR4 5 MR4 CAM CAM C 0 1 Y N N -0.010 1.150 -22.432 -2.885 -1.210 0.010 CAM MR4 6 MR4 CAB CAB C 0 1 N N N 0.178 2.499 -21.761 -3.644 -2.512 0.017 CAB MR4 7 MR4 CAI CAI C 0 1 Y N N -0.047 1.057 -23.810 -1.507 -1.217 0.002 CAI MR4 8 MR4 CAN CAN C 0 1 Y N N -0.200 -0.154 -24.453 -0.805 -0.009 0.002 CAN MR4 9 MR4 CAP CAP C 0 1 Y N N -0.262 -0.227 -25.830 0.672 -0.012 -0.000 CAP MR4 10 MR4 OAK OAK O 0 1 Y N N -0.806 -1.304 -26.463 1.446 1.090 0.005 OAK MR4 11 MR4 CAR CAR C 0 1 Y N N -0.719 -1.043 -27.789 2.739 0.696 0.002 CAR MR4 12 MR4 CAG CAG C 0 1 Y N N -1.109 -1.782 -28.909 3.948 1.373 0.004 CAG MR4 13 MR4 CAE CAE C 0 1 Y N N -0.897 -1.244 -30.175 5.133 0.665 0.000 CAE MR4 14 MR4 CAD CAD C 0 1 Y N N -0.301 -0.004 -30.290 5.124 -0.721 -0.007 CAD MR4 15 MR4 CAF CAF C 0 1 Y N N 0.122 0.708 -29.174 3.933 -1.411 -0.010 CAF MR4 16 MR4 CAQ CAQ C 0 1 Y N N -0.104 0.206 -27.913 2.726 -0.709 -0.005 CAQ MR4 17 MR4 NAJ NAJ N 0 1 Y N N 0.170 0.685 -26.684 1.421 -1.086 -0.001 NAJ MR4 18 MR4 HAA1 1HAA H 0 0 N N N -0.533 -3.421 -22.107 -3.818 2.818 -1.022 HAA1 MR4 19 MR4 HAA2 2HAA H 0 0 N N N 0.360 -2.631 -20.764 -4.587 2.372 0.521 HAA2 MR4 20 MR4 HAA3 3HAA H 0 0 N N N -1.426 -2.476 -20.868 -3.046 3.263 0.518 HAA3 MR4 21 MR4 HAH HAH H 0 1 N N N -0.542 -2.243 -24.185 -0.963 2.136 0.001 HAH MR4 22 MR4 HOAC HOAC H 0 0 N N N -0.110 -0.861 -19.987 -5.331 -0.004 -0.863 HOAC MR4 23 MR4 HAB1 1HAB H 0 0 N N N 0.223 2.363 -20.670 -3.832 -2.828 -1.009 HAB1 MR4 24 MR4 HAB2 2HAB H 0 0 N N N 1.115 2.956 -22.113 -3.055 -3.273 0.529 HAB2 MR4 25 MR4 HAB3 3HAB H 0 0 N N N -0.668 3.155 -22.014 -4.593 -2.377 0.535 HAB3 MR4 26 MR4 HAI HAI H 0 1 N N N 0.046 1.957 -24.400 -0.971 -2.154 0.001 HAI MR4 27 MR4 HAG HAG H 0 1 N N N -1.567 -2.753 -28.794 3.963 2.453 0.009 HAG MR4 28 MR4 HAE HAE H 0 1 N N N -1.195 -1.790 -31.057 6.074 1.196 0.002 HAE MR4 29 MR4 HAD HAD H 0 1 N N N -0.160 0.423 -31.272 6.058 -1.263 -0.011 HAD MR4 30 MR4 HAF HAF H 0 1 N N N 0.628 1.654 -29.296 3.931 -2.491 -0.016 HAF MR4 31 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal MR4 CAA CAL SING N N 1 MR4 CAA HAA1 SING N N 2 MR4 CAA HAA2 SING N N 3 MR4 CAA HAA3 SING N N 4 MR4 CAL CAH DOUB Y N 5 MR4 CAL CAO SING Y N 6 MR4 CAH CAN SING Y N 7 MR4 CAH HAH SING N N 8 MR4 CAO CAM DOUB Y N 9 MR4 CAO OAC SING N N 10 MR4 OAC HOAC SING N N 11 MR4 CAM CAI SING Y N 12 MR4 CAM CAB SING N N 13 MR4 CAB HAB1 SING N N 14 MR4 CAB HAB2 SING N N 15 MR4 CAB HAB3 SING N N 16 MR4 CAI CAN DOUB Y N 17 MR4 CAI HAI SING N N 18 MR4 CAN CAP SING Y N 19 MR4 CAP NAJ DOUB Y N 20 MR4 CAP OAK SING Y N 21 MR4 OAK CAR SING Y N 22 MR4 CAR CAG DOUB Y N 23 MR4 CAR CAQ SING Y N 24 MR4 CAG CAE SING Y N 25 MR4 CAG HAG SING N N 26 MR4 CAE CAD DOUB Y N 27 MR4 CAE HAE SING N N 28 MR4 CAD CAF SING Y N 29 MR4 CAD HAD SING N N 30 MR4 CAF CAQ DOUB Y N 31 MR4 CAF HAF SING N N 32 MR4 CAQ NAJ SING Y N 33 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor MR4 SMILES ACDLabs 10.04 "n1c3ccccc3oc1c2cc(c(O)c(c2)C)C" MR4 SMILES_CANONICAL CACTVS 3.341 "Cc1cc(cc(C)c1O)c2oc3ccccc3n2" MR4 SMILES CACTVS 3.341 "Cc1cc(cc(C)c1O)c2oc3ccccc3n2" MR4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc(c1O)C)c2nc3ccccc3o2" MR4 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc(c1O)C)c2nc3ccccc3o2" MR4 InChI InChI 1.03 "InChI=1S/C15H13NO2/c1-9-7-11(8-10(2)14(9)17)15-16-12-5-3-4-6-13(12)18-15/h3-8,17H,1-2H3" MR4 InChIKey InChI 1.03 NORYHCMDDBZXDX-UHFFFAOYSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier MR4 "SYSTEMATIC NAME" ACDLabs 10.04 "4-(1,3-benzoxazol-2-yl)-2,6-dimethylphenol" MR4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(1,3-benzoxazol-2-yl)-2,6-dimethyl-phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MR4 "Create component" 2007-07-06 RCSB MR4 "Modify aromatic_flag" 2011-06-04 RCSB MR4 "Modify descriptor" 2011-06-04 RCSB #